5R1J
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 34, DMSO-free
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.827 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 88.480, 82.693, 92.282 |
Unit cell angles | 90.00, 107.63, 90.00 |
Refinement procedure
Resolution | 21.750 - 1.960 |
R-factor | 0.2272 |
Rwork | 0.225 |
R-free | 0.27750 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.8.0238) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 21.750 | 50.000 | 2.080 |
High resolution limit [Å] | 1.960 | 5.830 | 1.960 |
Rmerge | 0.048 | 0.027 | 1.669 |
Rmeas | 0.052 | 0.029 | 1.815 |
Total number of observations | 310814 | ||
Number of reflections | 45506 | 1787 | 7184 |
<I/σ(I)> | 18.87 | 70.35 | 0.91 |
Completeness [%] | 99.6 | 0.991 | 0.982 |
Redundancy | 6.822 | 7.19 | 6.38 |
CC(1/2) | 0.999 | 0.999 | 0.488 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |